Molecular structure, spectroscopic properties and DFT calculations of 2-(methylthio)nicotinic acid

The analyses of possible conformations, molecular structures, vibrational and electronic properties of 2-(methylthio)nicotinic acid molecule, C₇H₇NO₂S, with the synonym 2-(methylsulfanyl)nicotinic acid have been first presented theoretically. At the same time, FT-IR and micro-Raman spectra of 2-(methylthio)nicotinic acid were recorded in the regions 400–4000 cm^?1 and 100–4000 cm^?1, respectively. In our calculations, the DFTB3LYP method with 6–311G(d, p) basis set was used to have the structural and spectroscopic data about the mentioned molecule in the ground state and the results obtained were compared with experimental values. Furthermore, gauge invariant atomic orbital (GIAO) ¹H and ¹³C NMR chemical shifts in different solvents, UV-vis TD-DFT calculations, the highest occupied molecular orbitals (HOMO-2, HOMO-1, HOMO), lowest unoccupied molecular orbital (LUMO), molecular electrostatic potantial (MEP) surface, atomic charges and thermodynamic properties of molecule have been theoretically verified and simulated at the mentioned level. The energetic behavior of title molecule in different solvent media was investigated by using DFT/B3LYP method with 6–311G(d, p) basis set in terms of integral equation formalism polarizable continuum model (IEFPCM). In addition, the calculated infrared intensities, Raman activities, reduce masses and force constants of the compound under study have been also reported.     

On the transfer matrix of a MIMO system

We develop a deterministic ab initio model for the input–output relationship of a multiple‐input multiple‐output (MIMO) wireless channel, starting from the Maxwell equations combined with Ohm's law. The main technical tools are scattering and geometric perturbation theories. The derived relationship can lead us to a deep understanding of how the propagation conditions and the coupling effects between the elements of multiple‐element arrays affect the properties of an MIMO channel, e.g. its capacity and its number of degrees of freedom. Copyright © 2011 John Wiley & Sons, Ltd.     

The CRT is the scaling limit of unordered binary trees

We prove that a uniform, rooted unordered binary tree (also known as rooted, binary Pólya tree) with n leaves has the Brownian continuum random tree as its scaling limit for the Gromov‐Hausdorff topology. The limit is thus, up to a constant factor, the same as that of uniform plane trees or labeled trees. Our analysis rests on a combinatorial and probabilistic study of appropriate trimming procedures of trees. © 2011 Wiley Periodicals, Inc. Random Struct. Alg., 38, 467–501, 2011     

Homology of proof-nets

This work defines homology groups for proof-structures in multiplicative linear logic (see [Gir1], [Gir2], [Dan]). We will show that these groups characterize proof-nets among arbitrary proof-structures, thus obtaining a new correctness criterion and of course a new polynomial algorithm for testing correctness. This homology also bears information on sequentialization. An unexpected geometrical interpretation of the linear connectives is given in the last section. This paper exclusively focuses onabstract proof-structures, i.e. paired-graphs. The relation with actual proofs is investigated in [Gir1], [Gir2], [Dan], [Ret] and [Tro].     

Characterization of Trimmed NURBS Surface Boundaries Using Topological Criteria

This paper presents an approach based on topology for the determination of characteristics and properties of curves used in the trimming of NURBS surfaces. Through discrete subdivision and topological criteria, a method is presented to determine characteristics of the boundary; such as whether the set of trimming curves forms a set of closed loops, whether trimming curves contain singularities or self intersections, and whether the boundary is simply connected. A surface mesh partitionning the parameter space is used, formed of isoparametric lines in both parametric directions. Topological properties of the cells of this mesh and their intersections with the trimming curves allow to localize the boundary. Topological treatment of this localization allows to define the interior and exterior of the face, and to refine the boundary localization. Singularities and self intersections of the boundary as well as voids in the face are investigated through the study of topological properties of neighbors. As an application, an algorithm for point localization is presented that very rapidly allows to determine whether a given point in parameter space lies inside, on the boundary or outside of the trimmed surface.     

Des équations de Dirac et de Schrödinger pour la transformation de Fourier

Dyson has associated with the Fredholm determinants of the even (resp. odd) Dirichlet kernels a Schrödinger equation on the half-axis and has used, in tandem, the Gel'fand–Levitan and Marchenko methods of inverse scattering theory to study the asymptotics of these determinants. We have proposed following our unearthing of the conductor operator to seek to realize the Fourier transform itself as a scattering, and we obtain here to this end two Dirac systems on the entire real axis which are intrinsically associated, respectively, to the cosine and to the sine transforms. To cite this article: J.-F. Burnol, C. R. Acad. Sci. Paris, Ser. I 336 (2003).     

Analyse numérique de la supraconductivité

Motivated by the superconductivity, we are interested in the fundamental state of the Schorödinger operator with magnetic field. In this paper, we propose a numerical approach based on the finite elements method to determine the bottom of the spectrum of this operator in general domains. We improve the numerical results by using mesh-refinement techniques based on a posteriori error estimators developed elsewhere. We also look at the monotonicity of the bottom of the spectrum in an angular sector according to the angle to complement the theorical study of Bonnaillie (C. R. Acad. Sci. Paris, Ser. I 336 (2) (2003) 135–140). To cite this article: F. Alouges, V. Bonnaillie, C. R. Acad. Sci. Paris, Ser. I 337 (2003).     

Sample Preparation for the Determination of Metals in Food Samples Using Spectroanalytical Methods—A Review

Abstract

The present article gives an overview of recent publications and modern techniques of sample preparation for food analysis employing atomic and inorganic mass spectrometric techniques, such as flame atomic absorption spectrometry, chemical vapor generation atomic absorption and atomic fluorescence spectrometry, graphite furnace atomic absorption spectrometry, inductively coupled plasma optical emission spectrometry, and inductively coupled plasma mass spectrometry. Among the most frequently applied sample preparation techniques for food analysis are dry ashing, usually with the addition of an ashing aid, and acid digestion, preferably with the assistance of microwave energy. Slurry preparation, particularly with the assistance of ultrasound, is increasingly used to reduce acid consumption and sample preparation time. Direct analysis of solid samples is gaining importance in the field of food analysis as it offers the highest sensitivity, avoids the use of acids and other aggressive reagents, makes possible the analysis of micro‐samples, and can be applied for fast screening analysis, e.g., of fresh meat.     

Unbalanced optimal transport: Dynamic and Kantorovich formulations

This article presents a new class of distances between arbitrary nonnegative Radon measures inspired by optimal transport. These distances are defined by two equivalent alternative formulations: (i) a dynamic formulation defining the distance as a geodesic distance over the space of measures (ii) a static “Kantorovich” formulation where the distance is the minimum of an optimization problem over pairs of couplings describing the transfer (transport, creation and destruction) of mass between two measures. Both formulations are convex optimization problems, and the ability to switch from one to the other depending on the targeted application is a crucial property of our models. Of particular interest is the Wasserstein–Fisher–Rao metric recently introduced independently by [7], [15]. Defined initially through a dynamic formulation, it belongs to this class of metrics and hence automatically benefits from a static Kantorovich formulation.     

Linear parameter varying control design for rotating systems supported by journal bearings

Linear parameter varying (LPV) control is a model-based control technique that takes into account time-varying parameters of the plant. In the case of rotating systems supported by lubricated bearings, the dynamic characteristics of the bearings change in time as a function of the rotating speed. Hence, LPV control can tackle the problem of run-up and run-down operational conditions when dynamic characteristics of the rotating system change significantly in time due to the bearings and high vibration levels occur. In this work, the LPV control design for a flexible shaft supported by plain journal bearings is presented. The model used in the LPV control design is updated from unbalance response experimental results and dynamic coefficients for the entire range of rotating speeds are obtained by numerical optimization. Experimental implementation of the designed LPV control resulted in strong reduction of vibration amplitudes when crossing the critical speed, without affecting system behavior in sub- or super-critical speeds.